Nolpitantium chloride
PubChem CID
108166
Structure
Molecular Formula
Synonyms
- 153050-21-6
- Nolpitantium chloride
- SR 140333
- 22O6XI63E0
- 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;chloride
Molecular Weight
656.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Component Compounds
Dates
- Create:2005-08-08
- Modify:2025-01-18
Description
SR 140333 is tachykinin antagonist which has potential to treat diarrhoea due to food allergy or inflammatory bowel disease.
See also: Nolpitantium Besilate (annotation moved to).
Chemical Structure Depiction
3D Conformer of Parent
1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;chloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C37H45Cl2N2O2.ClH/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30;/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3;1H/q+1;/p-1/t36?,37-,41?;/m1./s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
NQHFSECYQAQZBN-LSYPWIJNSA-M
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)OC1=CC=CC(=C1)CC(=O)N2CCC[C@](C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl.[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C37H45Cl3N2O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
153050-21-6
- 1-(2-(3-(3,4-dichlorophenyl)-1-(3-isopropoxyphenylacetyl)piperidin-3-yl)ethyl)-4-phenyl-1-azabicyclo(2.2.2)octane chloride
- SR 140,333
- SR 140333
- SR 140603
- SR-140,333
- SR-140333
- SR-140603
- SR140,333
- SR140333
- 153050-21-6
- Nolpitantium chloride
- SR 140333
- 22O6XI63E0
- 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;chloride
- 1-Azoniabicyclo(2.2.2)octane, 1-(2-(3-(3,4-dichlorophenyl)-1-((3-(1-methylethoxy)phenyl)acetyl)-3-piperidinyl)ethyl)-4-phenyl-, chloride, (S)-
- CHEMBL38763
- UNII-22O6XI63E0
- (S)-1-(2-(3-(3,4-Dichlorophenyl)-1-(2-(3-isopropoxyphenyl)acetyl)piperidin-3-yl)ethyl)-4-phenylquinuclidin-1-ium chloride
- 1-{2-[(3S)-3-(3,4-dichlorophenyl)-1-{2-[3-(propan-2-yloxy)phenyl]acetyl}piperidin-3-yl]ethyl}-4-phenyl-1-azabicyclo[2.2.2]octan-1-ium chloride
- SR 140333A
- 1-(2-(3-(3,4-Dichlorophenyl)-1-(3-isopropoxyphenylacetyl)piperidin-3-yl)ethyl)-4-phenyl-1-azabicyclo(2.2.2)octane chloride
- SR 140,333
- SR-140,333
- SCHEMBL1650319
- DTXSID60934670
- GLXC-03324
- AKOS024457927
- SR-140333A
- DA-77999
- HY-108479
- CS-0028928
- Q27253664
- (s)1-(2-[3-(3,4-dichlorophenyl)-1-(3-isopropoxyphenylacetyl)piperidin-3-yl] ethyl)-4-phenyl-1-azoniabicyclo [2.2.2]octane chloride
- 1-[2-[(3S)-3-(3,4-Dichlorophenyl)-1--[2-[3-(1-methylethoxy)phenyl]acetyl]-3-piperidiny-l]ethyl]-4-phenyl-1-azoniabicyclo[2.2.2]octane chloride
- 1-{2-[3-(3,4-Dichlorophenyl)-1-({3-[(propan-2-yl)oxy]phenyl}acetyl)piperidin-3-yl]ethyl}-4-phenyl-1-azabicyclo[2.2.2]octan-1-ium chloride
- 1-AZONIABICYCLO(2.2.2)OCTANE, 1-(2-((3S)-3-(3,4-DICHLOROPHENYL)-1-(2-(3-(1-METHYLETHOXY)PHENYL)ACETYL)-3-PIPERIDINYL)ETHYL)-4-PHENYL-, CHLORIDE (1:1)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
656.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
654.254662 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
654.254662 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
29.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
44
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
913
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Nolpitantium Besilate (annotation moved to)
Investigated for use/treatment in asthma and inflammatory bowel disease.
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NQHFSECYQAQZBN-LSYPWIJNSA-M
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_useNolpitantium chloridehttps://www.drugbank.ca/drugs/DB16743
- EPA DSSTox1-{2-[3-(3,4-Dichlorophenyl)-1-({3-[(propan-2-yl)oxy]phenyl}acetyl)piperidin-3-yl]ethyl}-4-phenyl-1-azabicyclo[2.2.2]octan-1-ium chloridehttps://comptox.epa.gov/dashboard/DTXSID60934670CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingNOLPITANTIUM CHLORIDEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/22O6XI63E0
- Metabolomics Workbench
- Springer Nature
- Wikidatanolpitantium chloridehttps://www.wikidata.org/wiki/Q27253664
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 390593216https://pubchem.ncbi.nlm.nih.gov/substance/390593216
CONTENTS